Yıl 2019, Cilt 7 , Sayı , Sayfalar 371 - 379 2019-11-24

Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method

Zeynep Turhan IRAK [1] , Murat BEYTUR [2]


In the present study, vibrational frequencies and gauge including atomic orbital (GIAO) 13C-NMR and 1H-NMR chemical shift values of 3‐(2/3/4‐pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones in the ground state have been calculated by using the density functional method (B3LYP) with 6-311G(d,p) basis set. The vibrational spectra of the title compounds which is calculated by DFT methods, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The title compounds have been studied theoretically in the 4000–400 cm-1 region and the assignment of all the observed bands were made. In the identification of calculated IR data was used the veda4f program. Theoretical infrared spectrums are formed from the data obtained according to B3LYP method. The calculated IR data of title compounds were calculated in gas phase by using of 6-311G(d,p) basis sets of B3LYP method and are multiplied with appropriate adjustment factors. Also, The 1H- and 13C- nuclear magnetic resonance chemical shifts values of 3‐(2/3/4‐pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thione molecules have been calculated by the gage including atomic orbital (GIAO) method. The calculated 13C-NMR and 1H-NMR chemical shift values compared with the experimental values. Experimental data were obtained from the literature. Furthermore, total static dipol moment (μ), the mean polarizability (<α>), the anisotropy of the polarizability (Δα), the mean first-order hyperpolarizability (<β>), of title compounds have been investigated by using B3LYP levels with the 6-311G(d,p) basis set.
1 2 4‐Triazole‐5‐thione, GIAO, B3LYP, Polarizability, Hyperpolarizability
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Birincil Dil en
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Bölüm Makaleler
Yazarlar

Yazar: Zeynep Turhan IRAK (Sorumlu Yazar)
Kurum: Iğdır Üniversitesi
Ülke: Turkey


Yazar: Murat BEYTUR
Kurum: Kafkas Üniversitesi
Ülke: Turkey


Tarihler

Yayımlanma Tarihi : 24 Kasım 2019

Bibtex @araştırma makalesi { epstem663025, journal = {The Eurasia Proceedings of Science Technology Engineering and Mathematics}, issn = {}, eissn = {2602-3199}, address = {isresoffice@gmail.com}, publisher = {ISRES Organizasyon Turizm Eğitim Danışmanlık Ltd. Şti.}, year = {2019}, volume = {7}, pages = {371 - 379}, doi = {}, title = {Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method}, key = {cite}, author = {IRAK, Zeynep Turhan and BEYTUR, Murat} }
APA IRAK, Z , BEYTUR, M . (2019). Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method. The Eurasia Proceedings of Science Technology Engineering and Mathematics , 7 () , 371-379 . Retrieved from https://dergipark.org.tr/tr/pub/epstem/issue/50288/663025
MLA IRAK, Z , BEYTUR, M . "Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method". The Eurasia Proceedings of Science Technology Engineering and Mathematics 7 (2019 ): 371-379 <https://dergipark.org.tr/tr/pub/epstem/issue/50288/663025>
Chicago IRAK, Z , BEYTUR, M . "Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method". The Eurasia Proceedings of Science Technology Engineering and Mathematics 7 (2019 ): 371-379
RIS TY - JOUR T1 - Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method AU - Zeynep Turhan IRAK , Murat BEYTUR Y1 - 2019 PY - 2019 N1 - DO - T2 - The Eurasia Proceedings of Science Technology Engineering and Mathematics JF - Journal JO - JOR SP - 371 EP - 379 VL - 7 IS - SN - -2602-3199 M3 - UR - Y2 - 2020 ER -
EndNote %0 The Eurasia Proceedings of Science Technology Engineering and Mathematics Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method %A Zeynep Turhan IRAK , Murat BEYTUR %T Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method %D 2019 %J The Eurasia Proceedings of Science Technology Engineering and Mathematics %P -2602-3199 %V 7 %N %R %U
ISNAD IRAK, Zeynep Turhan , BEYTUR, Murat . "Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method". The Eurasia Proceedings of Science Technology Engineering and Mathematics 7 / (Kasım 2019): 371-379 .
AMA IRAK Z , BEYTUR M . Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method. EPSTEM. 2019; 7: 371-379.
Vancouver IRAK Z , BEYTUR M . Spectroscopic and Nonlinear Optical Properties of Biologically Active 3‐(2/3/4‐Pyridyl)-4‐amino‐1,2,4‐triazole‐5‐thiones by Density Functional Theory Method. The Eurasia Proceedings of Science Technology Engineering and Mathematics. 2019; 7: 379-371.